1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol

C13H21NO2 — CID 79387346

IUPAC1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol
SMILESCc1cc(CO)ccc1N(C)CC(C)(C)O
InChIInChI=1S/C13H21NO2/c1-10-7-11(8-15)5-6-12(10)14(4)9-13(2,3)16/h5-7,15-16H,8-9H2,1-4H3
InChIKeyQMVYURBUKYWNRU-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.69
Rot. Bonds4

About 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol

1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol (PubChem CID 79387346) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol
PubChem CID79387346
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol
SMILESCc1cc(CO)ccc1N(C)CC(C)(C)O
InChIInChI=1S/C13H21NO2/c1-10-7-11(8-15)5-6-12(10)14(4)9-13(2,3)16/h5-7,15-16H,8-9H2,1-4H3
InChIKeyQMVYURBUKYWNRU-UHFFFAOYSA-N
XLogP1.69
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol (CID 79387346) is 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol is Cc1cc(CO)ccc1N(C)CC(C)(C)O.
What is the InChIKey of 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol?
The InChIKey is QMVYURBUKYWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-7-11(8-15)5-6-12(10)14(4)9-13(2,3)16/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol?
1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol is sourced from PubChem (CID 79387346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).